ID: ALA2440768

Max Phase: Preclinical

Molecular Formula: C11H6ClFN2O2

Molecular Weight: 252.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cncnc1)c1cc(F)c(Cl)cc1O

Standard InChI:  InChI=1S/C11H6ClFN2O2/c12-8-2-10(16)7(1-9(8)13)11(17)6-3-14-5-15-4-6/h1-5,16H

Standard InChI Key:  KTTYRCAWLZNCKM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 252.63

Molecular Weight (Monoisotopic): 252.0102

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.18

CX Basic pKa: 1.19

CX LogP: 2.60

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -1.14

References

1. Raj T, Singh N, Ishar MP..  (2013)  Unusual transformation of substituted-3-formylchromones to pyrimidine analogues: synthesis and antimicrobial activities of 5-(o-hydroxyaroyl)pyrimidines.,  23  (22): [PMID:24120267] [10.1016/j.bmcl.2013.09.024]

Source

Source(1):

• Scientific Literature